# Struct gchemol_core::Lattice

``pub struct Lattice { /* private fields */ }``
Expand description

Periodic 3D lattice

## Implementations§

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### impl Lattice

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#### pub fn replicate( &self, ra: impl Iterator<Item = isize> + Clone, rb: impl Iterator<Item = isize> + Clone, rc: impl Iterator<Item = isize> + Clone ) -> impl Iterator<Item = Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>>

Create a supercell along three cell directions.

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### impl Lattice

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#### pub fn new<T>(tvs: [T; 3]) -> Latticewhere T: Into<Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>> + Copy,

Construct `Lattice` from three lattice vectors.

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#### pub fn from_matrix<T>(tvs: T) -> Latticewhere T: Into<Matrix<f64, Const<3>, Const<3>, ArrayStorage<f64, 3, 3>>>,

Construct `Lattice` from lattice matrix (3x3).

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#### pub fn from_params( a: f64, b: f64, c: f64, alpha: f64, beta: f64, gamma: f64 ) -> Lattice

Construct lattice from lattice parameters Unit cell angles in degrees, lengths in Angstrom

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#### pub fn widths(&self) -> [f64; 3]

Return the perpendicular widths of the cell along three directions. i.e. the distance between opposite faces of the unit cell

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#### pub fn volume(&self) -> f64

Return the volume of the unit cell the cache will be updated if necessary

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#### pub fn set_origin<T>(&mut self, loc: T)where T: Into<Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>>,

Set cell origin in Cartesian coordinates

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#### pub fn lengths(&self) -> [f64; 3]

Lattice length parameters: a, b, c

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#### pub fn angles(&self) -> [f64; 3]

Lattice angle parameters in degrees

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#### pub fn scale_by(&mut self, v: f64)

Scale Lattice by a positive constant `v`

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#### pub fn scale_by_a(&mut self, v: f64)

Scale Lattice in `a` direction by a positive constant `v`

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#### pub fn scale_by_b(&mut self, v: f64)

Scale Lattice in `b` direction by a positive constant `v`

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#### pub fn scale_by_c(&mut self, v: f64)

Scale Lattice in `c` direction by a positive constant `v`

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#### pub fn origin(&self) -> Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>

Get cell origin in Cartesian coordinates

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#### pub fn to_frac<T>( &self, p: T ) -> Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>where T: Into<Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>>,

Returns the fractional coordinates given cartesian coordinates.

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#### pub fn to_cart<T>( &self, p: T ) -> Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>where T: Into<Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>>,

Returns the cartesian coordinates given fractional coordinates.

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Lattice vector a

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Lattice vector b

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Lattice vector c

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#### pub fn vectors( &self ) -> [Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>; 3]

Three lattice vectors.

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Lattice vectors

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#### pub fn inv_matrix( &self ) -> Matrix<f64, Const<3>, Const<3>, ArrayStorage<f64, 3, 3>>

inverse of lattice matrix

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#### pub fn is_orthorhombic(&self) -> bool

Check if lattice is orthorhombic

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#### pub fn wrap<T>( &self, vec: T ) -> Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>where T: Into<Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>>,

Wrap a point in cartesian coordinates into unit cell, obeying the periodic boundary conditions. Returns cartesian coordinates.

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#### pub fn wrap_frac<T>( &self, f: T ) -> Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>where T: Into<Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>>,

Wrap a point in fractional coordinates into unit cell, obeying the periodic boundary conditions. Returns fractional coordinates.

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#### pub fn distance<T>(&self, pi: T, pj: T) -> f64where T: Into<Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>>,

Return the shortest distance between `pi` (point i) and the periodic images of `pj` (point j) under the minimum image convention

###### §Parameters
• pi, pj: Cartesian coordinates of point i and point j
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#### pub fn apply_mic<T>( &self, p: T ) -> Matrix<f64, Const<3>, Const<1>, ArrayStorage<f64, 3, 1>>where T: Into<[f64; 3]>,

Return the shortest vector obeying the minimum image convention.

## Trait Implementations§

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### impl Clone for Lattice

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#### fn clone(&self) -> Lattice

Returns a copy of the value. Read more
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#### fn clone_from(&mut self, source: &Self)

Performs copy-assignment from `source`. Read more
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### impl Debug for Lattice

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#### fn fmt(&self, f: &mut Formatter<'_>) -> Result<(), Error>

Formats the value using the given formatter. Read more
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### impl Default for Lattice

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#### fn default() -> Lattice

Returns the “default value” for a type. Read more
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### impl<'de> Deserialize<'de> for Lattice

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#### fn deserialize<__D>( __deserializer: __D ) -> Result<Lattice, <__D as Deserializer<'de>>::Error>where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer. Read more
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### impl Serialize for Lattice

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#### fn serialize<__S>( &self, __serializer: __S ) -> Result<<__S as Serializer>::Ok, <__S as Serializer>::Error>where __S: Serializer,

Serialize this value into the given Serde serializer. Read more
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## Blanket Implementations§

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### impl<T> Any for Twhere T: 'static + ?Sized,

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#### fn type_id(&self) -> TypeId

Gets the `TypeId` of `self`. Read more
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### impl<T> Borrow<T> for Twhere T: ?Sized,

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#### fn borrow(&self) -> &T

Immutably borrows from an owned value. Read more
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### impl<T> BorrowMut<T> for Twhere T: ?Sized,

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#### fn borrow_mut(&mut self) -> &mut T

Mutably borrows from an owned value. Read more
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### impl<T> Configure for Twhere T: Default + DeserializeOwned + Serialize,

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#### fn print_toml(&self)

👎Deprecated: plan to be removed
Print current configuration in toml format.
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#### fn from_json(s: &str) -> Result<Self, Error>

Deserialize an instance of type T from a string of JSON text.
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#### fn from_toml(s: &str) -> Result<Self, Error>

Deserialize an instance of type T from a string of TOML text.
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#### fn to_json(&self) -> Result<String, Error>

Serialize it to a JSON string.
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#### fn to_toml(&self) -> Result<String, Error>

Serialize self to a TOML string.
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### impl<T> From<T> for T

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#### fn from(t: T) -> T

Returns the argument unchanged.

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### impl<T, U> Into<U> for Twhere U: From<T>,

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#### fn into(self) -> U

Calls `U::from(self)`.

That is, this conversion is whatever the implementation of `From<T> for U` chooses to do.

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### impl<T> Pointable for T

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#### const ALIGN: usize = _

The alignment of pointer.
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#### type Init = T

The type for initializers.
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#### unsafe fn init(init: <T as Pointable>::Init) -> usize

Initializes a with the given initializer. Read more
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#### unsafe fn deref<'a>(ptr: usize) -> &'a T

Dereferences the given pointer. Read more
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#### unsafe fn deref_mut<'a>(ptr: usize) -> &'a mut T

Mutably dereferences the given pointer. Read more
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#### unsafe fn drop(ptr: usize)

Drops the object pointed to by the given pointer. Read more
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### impl<T> Same for T

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#### type Output = T

Should always be `Self`
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### impl<SS, SP> SupersetOf<SS> for SPwhere SS: SubsetOf<SP>,

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#### fn to_subset(&self) -> Option<SS>

The inverse inclusion map: attempts to construct `self` from the equivalent element of its superset. Read more
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#### fn is_in_subset(&self) -> bool

Checks if `self` is actually part of its subset `T` (and can be converted to it).
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#### fn to_subset_unchecked(&self) -> SS

Use with care! Same as `self.to_subset` but without any property checks. Always succeeds.
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#### fn from_subset(element: &SS) -> SP

The inclusion map: converts `self` to the equivalent element of its superset.
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### impl<T> ToOwned for Twhere T: Clone,

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#### type Owned = T

The resulting type after obtaining ownership.
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#### fn to_owned(&self) -> T

Creates owned data from borrowed data, usually by cloning. Read more
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#### fn clone_into(&self, target: &mut T)

Uses borrowed data to replace owned data, usually by cloning. Read more
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### impl<T, U> TryFrom<U> for Twhere U: Into<T>,

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#### type Error = Infallible

The type returned in the event of a conversion error.
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#### fn try_from(value: U) -> Result<T, <T as TryFrom<U>>::Error>

Performs the conversion.
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### impl<T, U> TryInto<U> for Twhere U: TryFrom<T>,

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#### type Error = <U as TryFrom<T>>::Error

The type returned in the event of a conversion error.
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#### fn try_into(self) -> Result<U, <U as TryFrom<T>>::Error>

Performs the conversion.
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